Natural Product: ENC002459

NPs Basic Information

Download MOL File
Name
variecolorin H
Molecular Formula C20H23N3O3
IUPAC Name*
(6Z)-3-methoxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
SMILES
CC1(C(=O)N/C(=C\C2=C(NC3=CC=CC=C32)C(C)(C)C=C)/C(=O)N1)OC
InChI
InChI=1S/C20H23N3O3/c1-6-19(2,3)16-13(12-9-7-8-10-14(12)21-16)11-15-17(24)23-20(4,26-5)18(25)22-15/h6-11,21H,1H2,2-5H3,(H,22,25)(H,23,24)/b15-11-
InChIKey
AULFXBHXEZPTRY-PTNGSMBKSA-N
Synonyms
variecolorin H; CHEMBL251052
CAS NA
PubChem CID 23655530
ChEMBL ID CHEMBL251052
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 353.4 ALogp: 3.1
HBD: 3 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 83.2 Aromatic Rings: 3
Heavy Atoms: 26 QED Weighted: 0.582

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.725 MDCK Permeability: 0.00002660
Pgp-inhibitor: 0.992 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.04 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.948 Plasma Protein Binding (PPB): 90.84%
Volume Distribution (VD): 0.729 Fu: 3.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.196 CYP1A2-substrate: 0.956
CYP2C19-inhibitor: 0.617 CYP2C19-substrate: 0.86
CYP2C9-inhibitor: 0.247 CYP2C9-substrate: 0.871
CYP2D6-inhibitor: 0.055 CYP2D6-substrate: 0.535
CYP3A4-inhibitor: 0.767 CYP3A4-substrate: 0.921

ADMET: Excretion

Clearance (CL): 2.727 Half-life (T1/2): 0.746

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.175
Drug-inuced Liver Injury (DILI): 0.966 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.825 Maximum Recommended Daily Dose: 0.042
Skin Sensitization: 0.17 Carcinogencity: 0.113
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.971
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.